N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide

C21H33F3IN5O — CID 111914101

About N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111914101) has the molecular formula C21H33F3IN5O and a molecular weight of 555.43 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111914101
• Molecular Formula: C21H33F3IN5O
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C21H32F3N5O.HI/c1-4-15(3)27-19(30)17-8-6-7-16(11-17)12-26-20(25-5-2)28-18-9-10-29(13-18)14-21(22,23)24;/h6-8,11,15,18H,4-5,9-10,12-14H2,1-3H3,(H,27,30)(H2,25,26,28);1H
• InChIKey: ILMNDMABQLLWLB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111914101) is N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is ILMNDMABQLLWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O.HI/c1-4-15(3)27-19(30)17-8-6-7-16(11-17)12-26-20(25-5-2)28-18-9-10-29(13-18)14-21(22,23)24;/h6-8,11,15,18H,4-5,9-10,12-14H2,1-3H3,(H,27,30)(H2,25,26,28);1H.

What are the key properties of N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide?

N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 555.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111914101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).